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MMsINC code: MMs01466589

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₅S

SMILES:

Clc1ccc(cc1S(=O)(=O)NCc1ccccc1)C(OCC(=O)NC1CC1)=O

InChI:

InChI=1/C19H19ClN2O5S/c20-16-9-6-14(19(24)27-12-18(23)22-15-7-8-15)10-17(16)28(25,26)21-11-13-4-2-1-3-5-13/h1-6,9-10,15,21H,7-8,11-12H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6077 kcal/mol

Physical Properties
Molecular Weight: 422.889 g/mol	logS: -4.83173	SlogP: 2.5203	Reactive groups: 0

Topological Properties
Globularity: 0.0377597	Sterimol/B1: 3.10487	Sterimol/B2: 3.52575	Sterimol/B3: 5.0166
Sterimol/B4: 7.04429	Sterimol/L: 22.1184

Surface and Volume Properties
Accessible surface: 690.828	Positive charged surface: 357.468	Negative charged surface: 333.36	Volume: 365.25
Hydrophobic surface: 473.514	Hydrophilic surface: 217.314

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.